NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 R 4.1833 8.2549 117.2665 54.7658 30.7790 174.8339 2 P 4.0424 0.0000 0.0000 60.6720 31.7180 175.3922 3 D 4.4143 8.3302 120.9701 56.4222 40.4500 178.5173 4 F 4.4880 7.6434 117.0522 56.1225 36.3523 176.1496 *6 L 4.3954 7.7107 118.8092 55.1694 43.7534 177.5218 7 E 4.3934 7.7612 118.0433 54.6448 30.3237 174.8817 8 P 4.5070 0.0000 0.0000 61.4551 32.2050 174.4127 9 P 3.5479 0.0000 0.0000 63.0789 31.1326 175.2315 10 Y 4.6498 7.9151 121.8146 56.0673 39.7132 175.3090 11 T 4.1296 8.2791 125.6495 64.9678 68.8285 176.2492 12 G 3.6668 6.7779 105.0423 44.0225 0.0000 171.3405 13 P 4.3177 0.0000 0.0000 64.9345 32.0724 177.8914 14 C 4.4836 7.8829 116.4823 56.9707 40.6719 173.5175 15 K 4.5899 8.2110 119.6731 56.2521 32.0399 176.6035 16 A 4.2918 7.9203 121.9022 51.3892 20.7712 177.5476 17 R 4.3440 8.3416 118.7900 54.3687 31.1526 173.1324 18 I 4.4453 8.3494 125.2175 58.8351 40.0810 174.7542 19 I 4.1701 8.3135 128.7260 61.2128 37.5829 175.6579 20 R 4.6333 8.2469 125.1465 54.5594 34.8385 173.8802 21 Y 5.6691 9.3830 118.5609 57.0216 40.3997 174.9918 22 F 5.6047 9.5457 116.7117 55.8131 41.7204 173.2278 23 Y 4.2359 9.3864 121.8813 56.4637 39.0419 175.5528 24 N 4.3351 8.3033 127.7333 51.3776 37.5800 174.8452 25 A 3.7511 8.1771 126.0151 54.4081 18.6522 177.2562 26 P 4.3195 0.0000 0.0000 66.3178 31.1376 177.5902 27 D 4.2867 7.9871 118.9114 54.0611 41.1719 176.4921 28 G 3.9273 7.6575 107.4570 45.7057 0.0000 172.6954 29 L 3.9967 6.1704 129.5085 54.3394 46.3280 175.9969 *31 Q 4.4607 8.5685 118.2161 55.9179 30.3202 172.4247 32 T 5.5445 8.6655 109.2564 60.7126 71.5555 173.2903 33 F 4.9426 8.9160 116.9687 55.7797 42.2270 173.0538 34 V 4.1866 8.3103 119.4265 61.9935 32.1407 174.1906 35 Y 4.6517 8.6912 130.5390 56.2338 39.9588 176.6346 36 G 3.7294 8.2185 113.8889 46.6696 0.0000 174.9932 37 G 3.7995 6.1789 106.3773 45.3174 0.0000 172.2242 38 C 4.8753 7.1004 112.1079 54.8587 44.5615 173.1697 39 R 3.7734 8.7594 116.3200 57.2565 27.2018 176.8536 40 A 4.3680 8.1925 118.4898 52.3465 19.2406 177.8730 41 K 4.4469 8.1936 119.8266 54.5282 34.2693 177.2723 42 R 3.5463 8.1741 118.3966 59.2035 30.4047 177.7538 43 N 4.8634 7.8058 117.4762 51.7727 37.5554 174.7915 44 N 5.1090 6.7503 116.5976 52.6610 41.7354 173.0220 45 F 5.0086 9.7448 124.7639 55.6742 42.3218 176.4281 46 K 4.5458 8.8795 121.8262 57.6772 32.4761 177.1139 47 S 4.6360 7.8431 111.7974 56.5931 65.7846 174.1778 48 A 3.5315 7.5893 125.7036 55.1580 18.4841 178.9707 49 E 3.9433 7.9962 113.5049 59.5613 29.2444 178.3656 50 D 4.3308 7.6044 116.8294 54.7823 41.0932 177.5745 *52 M 4.2587 8.1232 119.2724 54.7650 33.8927 178.0170 53 R 3.8329 7.8091 117.9497 59.1678 30.2972 177.0435 54 T 4.2681 7.2360 111.8671 63.6424 68.6555 174.9828 *56 G 4.1027 7.8735 115.7977 45.8451 0.0000 173.0560 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 R 8.25 4.18 0.00 1.72 1.88 0.00 3.06 0.00 0.00 2.99 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.54 0.00 2 P 0.00 4.04 0.00 0.90 1.57 0.00 3.36 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.99 0.00 3 D 8.33 4.41 0.00 2.78 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 F 7.64 4.49 0.00 3.25 3.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *6 L 7.71 4.40 0.00 1.81 1.84 0.92 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 7 E 7.76 4.39 0.00 2.22 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.44 0.00 8 P 0.00 4.51 0.00 2.14 2.06 0.00 3.81 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.96 0.00 9 P 0.00 3.55 0.00 0.63 0.49 0.00 3.47 0.00 0.00 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.77 0.00 10 Y 7.92 4.65 0.00 2.82 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 T 8.28 4.13 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 12 G 6.78 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 P 0.00 4.32 0.00 2.17 2.20 0.00 3.78 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.03 0.00 14 C 7.88 4.48 0.00 2.83 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 K 8.21 4.59 0.00 1.66 1.73 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.28 1.33 7.81 16 A 7.92 4.29 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 R 8.34 4.34 0.00 1.72 1.76 0.00 3.31 0.00 0.00 3.17 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.51 0.00 18 I 8.35 4.45 2.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.66 0.96 0.00 0.00 19 I 8.31 4.17 1.75 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.38 0.67 0.00 0.00 20 R 8.25 4.63 0.00 0.95 1.82 0.00 3.45 0.00 0.00 3.15 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.52 0.00 21 Y 9.38 5.67 0.00 3.21 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 F 9.55 5.60 0.00 3.16 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 Y 9.39 4.24 0.00 2.89 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.30 4.34 0.00 2.16 2.40 0.00 0.00 6.60 8.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.18 3.75 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 P 0.00 4.32 0.00 2.16 2.19 0.00 3.63 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.00 0.00 27 D 7.99 4.29 0.00 2.52 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 G 7.66 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 L 6.17 4.00 0.00 1.59 0.72 0.89 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 *31 Q 8.57 4.46 0.00 1.93 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 6.58 0.00 0.00 0.00 0.00 0.00 2.31 2.13 0.00 32 T 8.67 5.54 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 33 F 8.92 4.94 0.00 2.90 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 V 8.31 4.19 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.88 0.00 0.00 35 Y 8.69 4.65 0.00 2.48 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 G 8.22 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 G 6.18 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 C 7.10 4.88 0.00 3.06 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 8.76 3.77 0.00 2.16 2.22 0.00 3.26 0.00 0.00 3.30 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.67 0.00 40 A 8.19 4.37 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.19 4.45 0.00 1.76 1.70 0.00 1.57 0.00 0.00 1.51 0.00 0.00 2.38 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.13 1.20 7.81 42 R 8.17 3.55 0.00 1.32 0.70 0.00 2.59 0.00 0.00 2.95 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.37 0.00 43 N 7.81 4.86 0.00 3.20 2.89 0.00 0.00 6.67 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 N 6.75 5.11 0.00 2.65 2.52 0.00 0.00 7.08 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 F 9.74 5.01 0.00 3.28 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 K 8.88 4.55 0.00 1.86 1.96 0.00 1.79 0.00 0.00 1.80 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.49 1.47 7.81 47 S 7.84 4.64 0.00 4.20 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 A 7.59 3.53 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 E 8.00 3.94 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.21 0.00 50 D 7.60 4.33 0.00 2.84 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *52 M 8.12 4.26 0.00 2.02 2.02 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.39 0.00 53 R 7.81 3.83 0.00 1.82 1.89 0.00 3.24 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.57 0.00 54 T 7.24 4.27 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 *56 G 7.87 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.